5-acetyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 40969
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
• InChIKey: YNYDWEIQSDFDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-acetyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Acetyl-1H-pyrimidine-2,4-dione; 5-Acetyluracil; 5-Acetyl-2,4(1H,3H)-pyrimidinedione; 5-乙酰基-1H-2,4-嘧啶二酮; 5-乙酰基尿嘧啶

Database IDs

• CAS Number: 6214-65-9
• MDL Number: MFCD00151968
• PubChem SID: 162045732; 24880582
• PubChem CID: 234581

CALCULATED PROPERTIES

• Acid pKa: 9.222991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9385036
• LogD (pH = 7.4): -0.94482756
• Log P: -0.9384224
• Molar Refractivity: 35.5947 cm^3
• Polarizability: 13.457842 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 265 °C; 265°C; 278 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 570648

Packaging
1 g in glass bottle